Density Functional Theory Applications in Drug Delivery Systems

Density functional theory (DFT) has emerged as a transformative computational tool in the design and analysis of drug delivery systems. By resolving the electronic structure of candidate materials, DFT enables the prediction of binding affinities, reaction pathways and stability of drug–carrier complexes before experimental testing. Recent efforts span a diverse array of nanoscale platforms, including inorganic nanoclusters, carbon-based scaffolds, polymer matrices and covalent organic frameworks. Through systematic evaluation of adsorption energies, frontier molecular orbitals and non-covalent interactions, researchers have elucidated the mechanisms by which therapeutic molecules adhere to, and dissociate from, carrier surfaces. These insights inform the fine tuning of carrier composition, topology and surface functionalisation to achieve controlled release profiles, enhanced selectivity and minimal off-target effects. In parallel, developments in exchange–correlation functionals and basis sets have improved the accuracy of energy predictions, while solvation models and pH-dependent studies have started to capture physiological conditions. Collectively, DFT-driven investigations not only accelerate the rational design of drug delivery vehicles but also deepen our mechanistic understanding of molecular recognition processes at the bio–nano interface, laying the groundwork for next-generation therapeutics with optimised efficacy and safety.

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Density Functional Theory Applications in Drug Delivery Systems publication trend

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Technical terms

Density functional theory (DFT): Computational quantum mechanical method to investigate electronic structure of molecules and materials.

Adsorption energy: Energy change associated with binding of a molecule to a surface or carrier.

Frontier molecular orbitals (FMOs): Highest occupied and lowest unoccupied orbitals governing chemical reactivity.

HOMO–LUMO gap: Energy difference between HOMO and LUMO indicative of electronic stability and reactivity.

Basis set: Mathematical functions used to describe electronic wavefunctions in DFT calculations.

References

1. Deciphering the adsorption and sensing performance of Al24N24 and B24N24 nanoclusters as a drug delivery system for nitrosourea anticancer drug: A DFT insight. Surfaces and Interfaces (2024).
2. Application of DFT Calculations in Designing Polymer-Based Drug Delivery Systems: An Overview. Pharmaceutics (2022).
3. Unveiling the Potential of B3O3 Nanoflake as Effective Transporter for the Antiviral Drug Favipiravir: Density Functional Theory Analysis. Molecules (2023).